On Fri, Feb 24, 2017, Alicia Merlino wrote:
> The odd thing is that I was able to succesfully run on cuda the same system
> but without the AAN ligand.
I agree that this is quite odd, since the SHAKE error message appeared to
refer to atoms in a glycine residue. It clearly seems that checks need to be
made on how the AAN ligand is parameterized. But you might double check the
error message and associated pdb file to see if I was interpreting it
incorrectly.
....dac
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Received on Sat Feb 25 2017 - 07:00:02 PST
